material
Ce5Ga3
ID:
mp-542328
DOI:
10.17188/1266499
Final Magnetic Moment9.746 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.348 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density7.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe3Ga + CeGa |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
X-Ray Absorption Spectra
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <1 0 0> | 270.7 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 270.7 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 135.4 |
| GaN (mp-804) | <0 0 1> | <1 1 0> | 287.2 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 203.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 95.7 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 203.1 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 135.4 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 270.7 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 191.4 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 135.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 67.7 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 287.2 |
| LiF (mp-1138) | <1 1 1> | <1 1 0> | 287.2 |
| Te2W (mp-22693) | <0 1 1> | <1 1 0> | 287.2 |
| Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 287.2 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 67.7 |
| Al (mp-134) | <1 1 1> | <1 1 0> | 287.2 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 173.2 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 287.2 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 135.4 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 95.7 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 67.7 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 67.7 |
| CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 135.4 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 144.4 |
| CsI (mp-614603) | <1 0 0> | <1 1 0> | 191.4 |
| CsI (mp-614603) | <1 1 0> | <1 0 0> | 270.7 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 144.4 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 203.1 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 144.4 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 203.1 |
| TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 287.2 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 203.1 |
| MgF2 (mp-1249) | <0 0 1> | <1 1 0> | 287.2 |
| MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 191.4 |
| MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 135.4 |
| ZnO (mp-2133) | <1 0 0> | <1 1 0> | 191.4 |
| ZnO (mp-2133) | <1 0 1> | <1 0 1> | 159.5 |
| ZnO (mp-2133) | <1 1 0> | <1 0 0> | 270.7 |
| C (mp-66) | <1 0 0> | <1 1 0> | 191.4 |
| C (mp-66) | <1 1 0> | <1 0 0> | 203.1 |
| MgAl2O4 (mp-3536) | <1 0 0> | <1 1 0> | 191.4 |
| MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 270.7 |
| SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 95.7 |
| SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 135.4 |
| SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 270.7 |
| SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 191.4 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 95.7 |
| GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 135.4 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| TlTe (mp-16223) | 0.1126 | 0.103 | 2 |
| Zr5Al3 (mp-16724) | 0.3453 | 0.038 | 2 |
| Cd5Au3 (mp-30371) | 0.4005 | 0.000 | 2 |
| Dy5In3 (mp-568144) | 0.4317 | 0.000 | 2 |
| Nb5Ga3 (mp-570293) | 0.4023 | 0.008 | 2 |
| Nb5SiSn2 (mp-7557) | 0.6367 | 0.000 | 3 |
| Nb5GaSn2 (mp-17230) | 0.5356 | 0.000 | 3 |
| Na(TeMo)3 (mp-976892) | 0.6693 | 0.000 | 3 |
| Ti5CuSb2 (mp-13020) | 0.5147 | 0.000 | 3 |
| Ti5Sb2Rh (mp-16687) | 0.6181 | 0.033 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points26 |
U Values-- |
PseudopotentialsVASP PAW: Ce Ga_d |
Final Energy/Atom-5.1972 eV |
Corrected Energy-83.1552 eV
-83.1552 eV = -83.1552 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 102170
- 621116
Submitted by
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)